4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine

C23H14F6N4 — CID 173271107

IUPAC4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)Cc1cccc(-c2cnc(-c3ncncc3-c3ccc(C(F)(F)F)cc3)nc2)c1
InChIInChI=1S/C23H14F6N4/c24-22(25,26)9-14-2-1-3-16(8-14)17-10-31-21(32-11-17)20-19(12-30-13-33-20)15-4-6-18(7-5-15)23(27,28)29/h1-8,10-13H,9H2
InChIKeyIMQMQRQQSCOKSI-UHFFFAOYSA-N
MW460.38 g/mol
LogP6.39
Rot. Bonds4

About 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine

4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 173271107) has the molecular formula C23H14F6N4 and a molecular weight of 460.38 g/mol. Its IUPAC name is 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID173271107
Molecular FormulaC23H14F6N4
Molecular Weight460.38 g/mol
Exact Mass460.11
IUPAC Name4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)Cc1cccc(-c2cnc(-c3ncncc3-c3ccc(C(F)(F)F)cc3)nc2)c1
InChIInChI=1S/C23H14F6N4/c24-22(25,26)9-14-2-1-3-16(8-14)17-10-31-21(32-11-17)20-19(12-30-13-33-20)15-4-6-18(7-5-15)23(27,28)29/h1-8,10-13H,9H2
InChIKeyIMQMQRQQSCOKSI-UHFFFAOYSA-N
XLogP6.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine (CID 173271107) is 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)Cc1cccc(-c2cnc(-c3ncncc3-c3ccc(C(F)(F)F)cc3)nc2)c1.
What is the InChIKey of 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is IMQMQRQQSCOKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4/c24-22(25,26)9-14-2-1-3-16(8-14)17-10-31-21(32-11-17)20-19(12-30-13-33-20)15-4-6-18(7-5-15)23(27,28)29/h1-8,10-13H,9H2.
What are the key properties of 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine?
4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 460.38 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidin-2-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 173271107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).